(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C17H26F3N3O3 — CID 66756615

IUPAC(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-2-12-8-9-13(10-16)18(12)15(19)14(17)11-6-4-3-5-7-11;3-2(4,5)1(6)7/h11-14H,2-9,17H2,1H3;(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyJDXABCWMTCNZNO-JKBZPBJLSA-N
MW377.41 g/mol
LogP2.82
Rot. Bonds3

About (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66756615) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID66756615
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-2-12-8-9-13(10-16)18(12)15(19)14(17)11-6-4-3-5-7-11;3-2(4,5)1(6)7/h11-14H,2-9,17H2,1H3;(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyJDXABCWMTCNZNO-JKBZPBJLSA-N
XLogP2.82
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 66756615) is (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JDXABCWMTCNZNO-JKBZPBJLSA-N. The full InChI is InChI=1S/C15H25N3O.C2HF3O2/c1-2-12-8-9-13(10-16)18(12)15(19)14(17)11-6-4-3-5-7-11;3-2(4,5)1(6)7/h11-14H,2-9,17H2,1H3;(H,6,7)/t12-,13-,14-;/m0./s1.
What are the key properties of (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 377.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66756615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).